LAMMPS (2 Jun 2022)
# 3d Lennard-Jones melt - MDI driver script

units		lj
atom_style	atomic

read_data       data.snapshot
Reading data file ...
  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  1 by 1 by 3 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
  read_data CPU = 0.005 seconds

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve

fix             2 all mdi/qm add no every 100 virial yes

compute         1 all pressure NULL virial
variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3

thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]

thermo          100

dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
dump_modify     1 sort id

run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
Loop time of 0.271725 on 3 procs for 100 steps with 500 atoms

print 'QM eng = $(f_2/atoms)'
QM eng = -5.7579933325734558025
print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
Loop time of 0.275711 on 3 procs for 100 steps with 500 atoms

print 'QM eng = $(f_2/atoms)'
QM eng = -5.752864010326673494
print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
Loop time of 0.27674 on 3 procs for 100 steps with 500 atoms

Performance: 156103.145 tau/day, 361.350 timesteps/s
71.1% CPU use with 3 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0086137  | 0.01236    | 0.019756   |   4.7 |  4.47
Neigh   | 0.003253   | 0.0047355  | 0.0075676  |   2.9 |  1.71
Comm    | 0.0065383  | 0.016521   | 0.021738   |   5.5 |  5.97
Output  | 0.0011823  | 0.0011972  | 0.0012111  |   0.0 |  0.43
Modify  | 0.24066    | 0.24076    | 0.24093    |   0.0 | 87.00
Other   |            | 0.001171   |            |       |  0.42

Nlocal:        166.667 ave         175 max         157 min
Histogram: 1 0 0 0 0 0 1 0 0 1
Nghost:        1254.33 ave        1264 max        1246 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Neighs:           6248 ave        6632 max        5774 min
Histogram: 1 0 0 0 0 0 1 0 0 1

Total # of neighbors = 18744
Ave neighs/atom = 37.488
Neighbor list builds = 31
Dangerous builds = 0
print 'QM eng = $(f_2/atoms)'
QM eng = -5.752797469732716884
print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663
Total wall time: 0:00:01
